No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Density functional calculations of hypothetical neutral hollow octahedral molecules with a 48-atom framework: Hydrides and oxides of boron, carbon, nitrogen, aluminum, and silicon
1.Z. Slanina, S.-L. Lee, and C.-H. Yu, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1996), Vol. 8.
2.T. Lenosky, X. Gonze, M. Teter, and V. Elser, Nature (London) 355, 333 (1992).
3.(a) A. L. Mackay and H. Terrones, Nature (London) 352, 762 (1991);
3.(b) A. Y. Liu, M. L. Cohen, K. C. Hass, and M. A. Tamor, Phys. Rev. B 43, 6742 (1991);
3.(c) J. L. Corkill, A. Y. Liu, and M. L. Cohen, Phys. Rev. B 45, 12746 (1992);
3.(d) M.-Z. Huang and W. Y. Ching, Phys. Rev. B 49, 4987 (1994).
4.G. Benedek, L. Colombo, S. Gaito, E. Galvani, and S. Serra, J. Chem. Phys. 106, 2311 (1997).
5.(a) C. P. Vlahacos and J. O. Jensen, J. Mol. Struct.: THEOCHEM 362, 225 (1996);
5.(b) B. Winkler and V. Milman, Chem. Phys. Lett. 293, 284 (1998);
5.(c) B. Winkler, V. Milman, W. E. Klee, and G. Thimm, “New carbon polymorph from graph theory and quantum mechanics” (preprint, http://www.msi.com/materials/articles/Carbon/main.html, 1999).
6.(a) L. M. Chiappetta and J. J. Sangiovanni, J. Propulsion 7, 678 (1991);
6.(b) O. V. Voloshchenko, O. M. Kolesnikov, and Ye. A. Meshcheryakov, ICAS Proc. 18, 693 (1992).
7.See articles in Heat Transfer in Thermal Plasma Processing, edited by K. Etemadi and J. Mostaghimi (ASME, New York, 1991), HTD Vol. 161.
8.Cerius2 Users Guide (Molecular Simulations, San Diego, 1997).
9.B. Delley, J. Chem. Phys. 92, 508 (1990).
10.R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
11.O. Gunnarsson and I. Lundquist, Phys. Rev. B 10, 1319 (1974).
12.J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
13.S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. IB, 1200 (1980).
14.A. D. Becke, Phys. Rev. A 38, 3098 (1988).
15.C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
16.(a) J. P. Perdew, Physica B 172, 1 (1991);
16.(b) J. P. Perdew, in Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademia Verlag, Berlin, 1991).
17.B. I. Dunlap and R. Taylor, J. Phys. Chem. 98, 11018 (1994).
18.D. Babic, D. J. Klein, and C. H. Sah, Chem. Phys. Lett. 211, 235 (1993). At least 199 non-octahedral fullerene isomers of are alleged.
19.Z. Slanina and S.-L. Lee, Fullerene Sci. Technol. 3, 151 (1995). They used semi-empirical MNDO, AM1, etc., methods to study both the truncated cuboctahedron and a nonoctahedral consisting of pentagons and hexagons;
19.they found a binding energy of the non-octahedral molecule about 5% lower than the octahedral molecule.
20.K. Ragavachari, D. L. Strout, G. K. Odom, G. E. Scuseria, J. A. Pople, B. G. Johnson, and P. M. W. Gill, Chem. Phys. Lett. 214, 357 (1993).
21.W. D. Cornell and C. Chipot, in Encyclopedia of Computational Chemistry, edited by P. von Rague-Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, New York, 1998), Vol. 1.
22.CRC Handbook of Chemistry and Physics, 73rd ed., edited by D. R. Lide (CRC, Boca Raton, FL, 1992).
23.A logical alternative would have been a plot of the HOMO energy level versus (mean bond length)−2 (Ref. 10, Chap. 10), but this did not yield any trends.
24.F. A. Cotton and G. Wilkinson, Advanced Inorganic Chemistry, 5th ed. (Wiley, New York, 1988).
25.American Institute of Physics Handbook, 3rd ed., edited by D. E. Gray (McGraw–Hill, New York, 1972).
26.(a) R. W. G. Wyckoff, Crystal Structures, Second Edition, Vol. 1 (Wiley, New York, 1963);
26.(b) R. W. G. Wyckoff, Crystal Structures, Second Edition, Vol. 2 (Wiley, New York, 1964).
Article metrics loading...
Full text loading...
Most read this month
Most cited this month